Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling
☆38Apr 20, 2026Updated 2 weeks ago
Alternatives and similar repositories for iam-notebooks
Users that are interested in iam-notebooks are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Jupyter notebook for an introduction to atomic-scale machine learning class☆18Nov 14, 2023Updated 2 years ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated last year
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆48Apr 20, 2026Updated 2 weeks ago
- ☆12Oct 10, 2023Updated 2 years ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆68Updated this week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆23Apr 21, 2026Updated 2 weeks ago
- ☆17Sep 16, 2025Updated 7 months ago
- Computing representations for atomistic machine learning☆80Apr 2, 2026Updated last month
- Repository of the data for PLUMED Masterclass 22.3☆14Jul 10, 2024Updated last year
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆49Apr 29, 2026Updated last week
- Point Edge Transformer☆34Sep 28, 2025Updated 7 months ago
- Sparse Gaussian Process Potentials☆28Sep 29, 2025Updated 7 months ago
- Manager for first-principles calculations☆18Feb 16, 2026Updated 2 months ago
- Python package for detecting spin space group on top of spglib☆21Oct 29, 2025Updated 6 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- An interactive structure/property explorer for materials and molecules☆175Apr 28, 2026Updated last week
- Multi-language library for the calculation of spherical harmonics in Cartesian coordinates☆96Updated this week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- tools for graph-based machine-learning potentials in jax☆26Apr 9, 2024Updated 2 years ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆25Apr 17, 2025Updated last year
- A Python package to compute similarities between molecules and structures☆32Aug 13, 2020Updated 5 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆79Apr 1, 2026Updated last month
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 6 months ago
- Command line interface for MDAnalysis☆23Updated this week
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆98Updated this week
- polygon (ring network) discovery from XYZ files☆11Jun 21, 2016Updated 9 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆43Apr 24, 2026Updated last week
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆14Nov 11, 2019Updated 6 years ago
- Library for efficient training and application of Machine Learning Interatomic Potentials (MLIP)☆95Apr 2, 2026Updated last month
- Main repository for METAGUI3☆21Jun 19, 2021Updated 4 years ago
- ☆12Jun 18, 2025Updated 10 months ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆98Sep 20, 2025Updated 7 months ago
- NequIP extension package that adapts the Allegro equivariant GNN architecture to predict the electric response of materials☆37Mar 19, 2026Updated last month
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆30Sep 28, 2020Updated 5 years ago
- Automatic search for the most stable magnetic state of a given structure☆25Feb 17, 2026Updated 2 months ago
- Interfacial heat conductance☆14Sep 7, 2024Updated last year
- Skala exchange-correlation functional☆223Apr 22, 2026Updated 2 weeks ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- An Introductory Fortran course delivered by the Imperial College London Early Career Researcher Institute.☆17Nov 14, 2025Updated 5 months ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆63Mar 11, 2026Updated last month